methyl 3-[(tert-butyldimethylsilyl)oxy]-4-(methylcarbamoyl)butanoate

• ChemBase ID: 163366
• Molecular Formular: C13H27NO4Si
• Molecular Mass: 289.44328
• Monoisotopic Mass: 289.17093488
• SMILES: C(=O)(CC(CC(=O)OC)O[Si](C(C)(C)C)(C)C)NC
• Canonical SMILES: CNC(=O)CC(O[Si](C(C)(C)C)(C)C)CC(=O)OC
• InChI: InChI=1S/C13H27NO4Si/c1-13(2,3)19(6,7)18-10(8-11(15)14-4)9-12(16)17-5/h10H,8-9H2,1-7H3,(H,14,15)
• InChIKey: HXKROIHBEBVHRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(tert-butyldimethylsilyl)oxy]-4-(methylcarbamoyl)butanoate
• IUPAC Traditional name: methyl 3-[(tert-butyldimethylsilyl)oxy]-4-(methylcarbamoyl)butanoate
• Synonyms: 3-[(1,1-Dimethylethyl)dimethylsilyloxy]-5-(1-methylamino)-5-oxopentanoic Acid Methyl Ester; 3-(tert-Butyldimethylsilyloxy)-5-(1-methylamino)-5-oxopentanoic Acid Methyl Ester

Database IDs

• CAS Number: 1076199-67-1
• PubChem SID: 162257501
• PubChem CID: 46780944

CALCULATED PROPERTIES

• Acid pKa: 15.8568325
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2284
• LogD (pH = 7.4): 1.2284
• Log P: 1.2284
• Molar Refractivity: 70.8356 cm^3
• Polarizability: 30.313454 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Pale Yellow Liquid